Computational design of environmental sensors for the potent opioid fentanyl.
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ABSTRACT:
SUBMITTER: Bick MJ
PROVIDER: S-EPMC5655540 | biostudies-literature | 2017 Sep
REPOSITORIES: biostudies-literature
Publications
Computational design of environmental sensors for the potent opioid fentanyl.
Bick Matthew J MJ Greisen Per J PJ Morey Kevin J KJ Antunes Mauricio S MS La David D Sankaran Banumathi B Reymond Luc L Johnsson Kai K Medford June I JI Baker David D
eLife 20170919
We describe the computational design of proteins that bind the potent analgesic fentanyl. Our approach employs a fast docking algorithm to find shape complementary ligand placement in protein scaffolds, followed by design of the surrounding residues to optimize binding affinity. Co-crystal structures of the highest affinity binder reveal a highly preorganized binding site, and an overall architecture and ligand placement in close agreement with the design model. We use the designs to generate pl ...[more]
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